David Dubbeldam

Review of group contribution methods for prediction of thermodynamic properties of long-chain hydrocarbons

Ziyan Li, Leonidas Constantinou, Richard Baur, David Dubbeldam, Sofia Calero, Shrinjay Sharma, Thijs Vlugt

Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization

Shrinjay Sharma, Ping Yang, Yachan Liu, Kevin Rossi, Peng Bai, Marcello S. Rigutto, Erik Zuidema, Umang Agarwal, Richard Baur, Sofia Calero, David Dubbeldam, Thijs J.H. Vlugt*

Second-order group contribution method for Tc, Pc, ω, ΔGf0, ΔHf0 and liquid densities of linear and branched alkanes

Ziyan Li, Leonidas Constantinou, Richard Baur, David Dubbeldam, Sofia Calero, Shrinjay Sharma, Marcello Rigutto, Poulumi Dey & Thijs. J. Vlugt

Implementation of energy and force grids in molecular simulations of porous materials

Youri A. Rana, Joseph Tapia, Shrinjay Sharma, Peng Bai, Sofia Calero, Thijs J. H. Vlugt & David Dubbeldam

Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

S. Sharma, J. Sleijfer, J. op de Beek, S. van der Zeeuw, D. Zorzos, S. Lasala, M. Rigutto, E. Zuidema, U. Agarwal, R. Baur, S. Calero, D. Dubbeldam, T. Vlugt

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

S. Sharma, M.S. Rigutto, R. Baur, U. Agarwal, E. Zuidema, S.R.G. Balestra, S. Calero, D. Dubbeldam, and T.J.H. Vlugt

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

S. Sharma, M.S. Rigutto, R. Baur, U. Agarwal, E. Zuidema, S.R.G. Balestra, S. Calero, D. Dubbeldam, and T.J.H. Vlugt